4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C56H107NO7 — CID 134744268

About 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134744268) has the molecular formula C56H107NO7 and a molecular weight of 906.47 g/mol. Its IUPAC name is 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134744268
• Molecular Formula: C56H107NO7
• Molecular Weight: 906.47 g/mol
• Exact Mass: 905.80
• IUPAC Name: 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-55(59)64-52(50-62-49-48-53(56(60)61)57(3,4)5)51-63-54(58)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h27,29,52-53H,6-26,28,30-51H2,1-5H3/b29-27+
• InChIKey: KLXDYHDQOWEXEY-ORIPQNMZSA-N
• XLogP: 14.87
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.47
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134744268) is 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is KLXDYHDQOWEXEY-ORIPQNMZSA-N. The full InChI is InChI=1S/C56H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-55(59)64-52(50-62-49-48-53(56(60)61)57(3,4)5)51-63-54(58)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h27,29,52-53H,6-26,28,30-51H2,1-5H3/b29-27+.

What are the key properties of 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 906.47 g/mol, XLogP of 14.87, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-docosanoyloxy-2-[(E)-tetracos-11-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134744268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).